Vernekar, Beena K.Sawant, Pradnya S.Breckell, JaxonKotkar, GayatriD’souza, Luann R.Butcher, Raymond J.Richardson, Christopher2025-08-142025-08-142025Journal of Molecular Structure. 2025; 143585pp.0022-2860https://doi.org/10.1016/j.molstruc.2025.143585http://khandolacollege.ndl.gov.in/handle/123456789/216Two new copper complexes with the nonsteroidal anti-inflammatory drug mefenamic acid (Hmef) and 1,2-propanediamine (1,2-pn), and 1,3-propanediamine (1,3-pn) were synthesised and characterised by spectroscopic techniques and thermal analysis. The crystal structures of [Cu(1,2-pn)2(H2O)2].(mef)2,{bis(aqua)bis(1,2-propanediamine)copper(II) mefenamate} MEF1, and [Cu(mef)2(1,3-pn)2] {bis(1,3-propanediamine)bis(mefenamato)copper(II)} MEF2, were determined by single crystal X-ray crystallography. The structure determinations showed MEF1 is a mefenamate salt, and MEF2 binds mefenamate in a bidentate chelating manner. The XPS studies revealed the identity of copper in the +2 oxidation state for both MEF1 and MEF2. Moreover, the ligand functionality in the compounds was also evidenced from the binding energy values corresponding to C1s, O1s, and N1s levels. The solid-state EPR spectra of MEF1 and MEF2 at 77 K presents two different g values demonstrating g‖ >g⊥> 2.0023 (ge) consistent with a normal axial spectrum revealing an elongated octahedral geometry for Cu(II) i.e. t2g6 and eg3 (dz2)2, (dx2-y2)1 with the unpaired electron residing in the dx2-y2 orbital for MEF1 and a compressed octahedron for MEF2 with the unpaired electron residing in the dz2 orbital. The mefenamato complexes displayed promising cytotoxic potential against MCF-7 human breast cancer cell lines. Interactions of the complexes with the binding site of tyrosinase receptor (2y9x) and DNA intercalation studies were evaluated using molecular docking, providing a deeper structural understanding of the efficacies of these metallodrugs. The comparison between theoretical calculations of tyrosinase receptor with the tyrosinase enzyme depicted comparable results to the standard kojic acid.enNATURAL SCIENCES::ChemistryArticle